ChemSpider 2D Image | (3alpha)-3-[(3-Hydroxy-5-methoxy-3-methyl-5-oxopentanoyl)oxy]-24-methylenelanost-8-en-21-oic acid | C38H60O7

(3α)-3-[(3-Hydroxy-5-methoxy-3-methyl-5-oxopentanoyl)oxy]-24-methylenelanost-8-en-21-oic acid

  • Molecular FormulaC38H60O7
  • Average mass628.879 Da
  • Monoisotopic mass628.433899 Da
  • ChemSpider ID78441258

  • defined stereocentres - 7 of 8 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(3α)-3-[(3-Hydroxy-5-methoxy-3-methyl-5-oxopentanoyl)oxy]-24-methylenelanost-8-en-21-oic acid [ACD/IUPAC Name]
(3α)-3-[(3-Hydroxy-5-methoxy-3-methyl-5-oxopentanoyl)oxy]-24-methylenlanost-8-en-21-säure [German] [ACD/IUPAC Name]
Acide (3α)-3-[(3-hydroxy-5-méthoxy-3-méthyl-5-oxopentanoyl)oxy]-24-méthylènelanost-8-én-21-oïque [French] [ACD/IUPAC Name]
Pentanedioic acid, 3-hydroxy-3-methyl-, (3α)-21-hydroxy-24-methylene-21-oxolanost-8-en-3-yl methyl ester [ACD/Index Name]
3a-(3-hydroxy-5-methoxy-3-methyl-1,5-dioxopentyloxy)-24-methylene-5a-lanost-8-en-21-oic acid

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 691.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.9 mmHg at 25°C
Enthalpy of Vaporization: 115.8±6.0 kJ/mol
Flash Point: 201.8±25.0 °C
Index of Refraction: 1.537
Molar Refractivity: 175.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 9.69
ACD/LogD (pH 5.5): 8.02
ACD/BCF (pH 5.5): 446638.09
ACD/KOC (pH 5.5): 212319.63
ACD/LogD (pH 7.4): 6.22
ACD/BCF (pH 7.4): 7035.17
ACD/KOC (pH 7.4): 3344.33
Polar Surface Area: 110 Å2
Polarizability: 69.6±0.5 10-24cm3
Surface Tension: 45.5±5.0 dyne/cm
Molar Volume: 562.8±5.0 cm3

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